CI-1040

Ligand id: 5676

Name: CI-1040

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 50.36
Molecular weight 477.98
XLogP 5.49
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Davies SP, Reddy H, Caivano M, Cohen P. (2000)
Specificity and mechanism of action of some commonly used protein kinase inhibitors.
Biochem. J.351 (Pt 1): 95-105. [PMID:10998351]
2. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat. Biotechnol.29 (11): 1046-51. [PMID:22037378]
3. Sebolt-Leopold JS, Dudley DT, Herrera R, Van Becelaere K, Wiland A, Gowan RC, Tecle H, Barrett SD, Bridges A, Przybranowski S et al.. (1999)
Blockade of the MAP kinase pathway suppresses growth of colon tumors in vivo.
Nat. Med.5 (7): 810-6. [PMID:10395327]
4. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem. Biol.17 (11): 1241-9. [PMID:21095574]